BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Acetosyringone

Graphical representations:

acetosyringone image

Molecular Formula: C10 H12 O4

Natural Isotopic Abundance Mass: 196.19988

Mono-Isotopic Molecular Masses:

  • C12N14: 196.0735588736
  • C13N14: 206.1071072516
  • C12N15: 196.0735588736
  • C13N15: 206.1071072516

InCHi String:

canonical and isomeric SMILES: CC(=O)C1=CC(=C(C(=C1)OC)O)OC

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
1-(4-hydroxy-3,5-dimethoxy-phenyl)ethanone

PubChem Substance (SID):   85165355   954472   12847
PubChem Compound (CID):   17198
KEGG: Compound ID   C10664
CAS Registry IDs:   2478-38-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 38766_FLUKA   ChEBI CHEBI:2404   ZINC ZINC00156899   NMRShiftDB 20040772   NIST 887033070   MMCD cq_07329   MDL MFCD00008748

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.